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Does twist angle affect the properties of water confined inside twisted bilayer graphene?

Majumdar, J and Dasgupta, S and Mandal, S and Moid, M and Jain, M and Maiti, PK (2023) Does twist angle affect the properties of water confined inside twisted bilayer graphene? In: Journal of Chemical Physics, 158 (3).

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Official URL: https://doi.org/10.1063/5.0139256


Graphene nanoslit pores are used for nanofluidic devices, such as, in water desalination, ion-selective channels, ionic transistors, sensing, molecular sieving, blue energy harvesting, and protein sequencing. It is a strenuous task to prepare nanofluidic devices, because a small misalignment leads to a significant alteration in various properties of the devices. Here, we focus on the rotational misalignment between two parallel graphene sheets. Using molecular dynamics simulation, we probe the structure and dynamics of monolayer water confined inside graphene nanochannels for a range of commensurate twist angles. With SPC/E and TIP4P/2005 water models, our simulations reveal the independence of the equilibrium number density - n ∼13 nm-2 for SPC/E and n ∼11.5 nm-2 for TIP4P/2005 - across twists. Based on the respective densities of the water models, the structure and dielectric constant are invariant of twist angles. The confined water structure at this density shows square ice ordering for SPC/E water only. TIP4P/2005 shows ordering at the vicinity of a critical density (n ∼12.5 nm-2). The average perpendicular dielectric constant of the confined water remains anomalously low (∼2 for SPC/E and ∼6 for TIP4P/2005) for the studied twist angles. We find that the friction coefficient of confined water molecules varies for small twist angles, while becoming independent for twists greater than 5.1°. Our results indicate that a small, angular misalignment will not impair the dielectric properties of monolayer water within a graphene slit-pore, but can significantly influence its dynamics.

Item Type: Journal Article
Publication: Journal of Chemical Physics
Publisher: American Institute of Physics Inc.
Additional Information: The copyright for this article belongs to the Authors.
Keywords: Alignment; Desalination; Dielectric properties; Energy harvesting; Friction; Molecular dynamics; Molecules; Monolayers; Nanofluidics; Water filtration, Bilayer Graphene; Confined water; Monolayer water; Nanofluidic device; Nanoslit pores; Property; Twist angles; Twisted bilayers; Water desalination; Water models, Graphene, graphite; water, amino acid sequence; friction; molecular dynamics, Amino Acid Sequence; Friction; Graphite; Molecular Dynamics Simulation; Water
Department/Centre: Division of Physical & Mathematical Sciences > Physics
Date Deposited: 16 Feb 2023 04:49
Last Modified: 16 Feb 2023 04:49
URI: https://eprints.iisc.ac.in/id/eprint/80295

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